title: Folded Conformation, Cyclic Pentamer, Nano-Structure and PAD4 Binding Mode of YW3-56.
abstract: The physical and chemical mechanisms of small molecules with pharmacological activity forming nano-structures are developing into a new field of nano-medicine. By using ROESY 2D NMR spectroscopy, trandem mass spectroscopy, transmission electron microscopy and computer-assisted molecular modeling, this paper demonstrated the contribution of the folded conformation, the intra- and intermolecular π-π stacking, the intra- and intermolecular hydrogen bonds, and the receptor binding free energy of 6-dimethylaminonaph-2-yl-{N-S-[1-benzylcarba-moyl-4-(2-chloroacetamidobutyl)]-carboxamide (YW3-56) to the rapid formation of nano-rings and the slow formation of nano-capsules. Thus we have developed a strategy that makes it possible to elucidate the physical and chemical mechanisms of bioactive small molecules forming nano-structures.
authors.affiliation: College of Pharmaceutical Sciences, Capital Medical University, Beijing 100069, P.R. China.
authors.forename: Haimei
authors.initials: H
authors.lastname: Zhu
authors.forename: Yuji
authors.initials: Y
authors.lastname: Wang
authors.forename: Yaonan
authors.initials: Y
authors.lastname: Wang
authors.forename: Shurui
authors.initials: S
authors.lastname: Zhao
authors.forename: Ming
authors.initials: M
authors.lastname: Zhao
authors.forename: Lin
authors.initials: L
authors.lastname: Gui
authors.forename: Wenyun
authors.initials: W
authors.lastname: Xu
authors.forename: Xiangyun Amy
authors.initials: XA
authors.lastname: Chen
authors.forename: Yanming
authors.initials: Y
authors.lastname: Wang
authors.forename: Shiqi
authors.initials: S
authors.lastname: Peng
keywords: Anti-cancer; Conformation; Mechanism; Nano-medicine; Nano-structure; PAD4